(3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one

C13H11N3O5 — CID 139200278

IUPAC(3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one
SMILESCc1noc(C[C@@]2(O)C(=O)Nc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-7-11(16(19)20)10(21-15-7)6-13(18)8-4-2-3-5-9(8)14-12(13)17/h2-5,18H,6H2,1H3,(H,14,17)/t13-/m0/s1
InChIKeyISNJDGPSNLFQDE-ZDUSSCGKSA-N
MW289.25 g/mol
LogP1.27
Rot. Bonds3

About (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one

(3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one (PubChem CID 139200278) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one
PubChem CID139200278
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name(3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one
SMILESCc1noc(C[C@@]2(O)C(=O)Nc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-7-11(16(19)20)10(21-15-7)6-13(18)8-4-2-3-5-9(8)14-12(13)17/h2-5,18H,6H2,1H3,(H,14,17)/t13-/m0/s1
InChIKeyISNJDGPSNLFQDE-ZDUSSCGKSA-N
XLogP1.27
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-Amino-3-methyl-1,2-oxazol-4-yl)-3-hydroxy-1-propan-2-ylindol-2-one
CID 4215280
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 86282038
3-but-3-enyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-1H-indol-2-one
CID 86282726
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-pent-4-enyl-1H-indol-2-one
CID 86282727
5-(3,5-Dimethylisoxazol-4-yl)-3-hydroxy-3-(2-oxocyclohexyl)indolin-2-one
CID 117668070
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-3-hydroxy-1H-indol-2-one
CID 86282722
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
CID 86282725
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-propan-2-yl-1H-indol-2-one
CID 86282859
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 86282860
(3S)-1-benzyl-3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxyindol-2-one
CID 177850037
3-(5-Amino-3-methyl-1,2-oxazol-4-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one
CID 4784574
3-[difluoro-(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-3-hydroxy-1H-indol-2-one
CID 151265905

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one (CID 139200278) is (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one is Cc1noc(C[C@@]2(O)C(=O)Nc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one?
The InChIKey is ISNJDGPSNLFQDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-11(16(19)20)10(21-15-7)6-13(18)8-4-2-3-5-9(8)14-12(13)17/h2-5,18H,6H2,1H3,(H,14,17)/t13-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one?
(3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one has a molecular weight of 289.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(3-methyl-4-nitro-1,2-oxazol-5-yl)methyl]-1H-indol-2-one is sourced from PubChem (CID 139200278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).